5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 762696
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-15-7-6-8-17(10-15)25-18-12-23(13-18)20(24)19-11-16(9-14(2)3)21-22(19)4/h6-8,10-11,14,18H,5,9,12-13H2,1-4H3
• InChIKey: YWZZVEOETIGALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-3-isobutyl-1-methyl-1H-pyrazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.672791
• LogD (pH = 7.4): 3.672874
• Log P: 3.672875
• 摩尔折射率: 109.9743 cm^3
• 极化性: 37.694733 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.68
• 极化表面积: 47.36 Å^2